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- Double-bond stereo
(6Z)-6-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-ylidene]-4-ethyl-3-hydroxy-2,4-cyclohexadien-1-one
CCC1=C/C(=C/2\C(=C(NN2)C)c3ccc4c(c3)OCCO4)/C(=O)C=C1O
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,21-23H,3,6-7H2,1-2H3/b20-14-
BBTMGPQSLSYPHE-ZHZULCJRSA-N
CSID:4484344, http://www.chemspider.com/Chemical-Structure.4484344.html (accessed 16:05, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.28 (Adapted Stein & Brown method) Melting Pt (deg C): 234.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-014 (Modified Grain method) Subcooled liquid VP: 7.03E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 30.7 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1543.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.905E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -16.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0092 Biowin2 (Non-Linear Model) : 0.9595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4417 (weeks-months) Biowin4 (Primary Survey Model) : 3.6008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0869 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1265 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.37E-010 Pa (7.03E-012 mm Hg) Log Koa (Koawin est ): 19.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+003 Octanol/air (Koa) model: 2.92E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.7159 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.135 Min Ozone Reaction: OVERALL Ozone Rate Constant = 121.904999 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.537 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 505.4 Log Koc: 2.704 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.365 (BCF = 23.18) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 9.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+015 hours (4.654E+013 days) Half-Life from Model Lake : 1.218E+016 hours (5.077E+014 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.54e-006 0.182 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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